2-(3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-d][1,3]oxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

About 2-(3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-d][1,3]oxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

2-(3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-d][1,3]oxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 164756801) has the molecular formula C34H22IrN2O3-2 and a molecular weight of 704.81 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-d][1,3]oxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Name	2-(3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-d][1,3]oxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
PubChem CID	164756801
Molecular Formula	C34H22IrN2O3-2
Molecular Weight	704.81 g/mol
Exact Mass	705.16
IUPAC Name	2-(3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-d][1,3]oxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
SMILES	[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2oc3ccccc3c2o1
InChI	InChI=1S/C21H10NO3.C13H12N.Ir/c1-3-10-16-12(6-1)13-8-5-9-15(18(13)23-16)20-22-21-19(25-20)14-7-2-4-11-17(14)24-21;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-8,10-11H;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKey	TZIUEAPNGMXSLD-RUHQGNAASA-N
XLogP	9.10
TPSA	65.20 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.81
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-d][1,3]oxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-d][1,3]oxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 164756801) is 2-(3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-d][1,3]oxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-d][1,3]oxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-d][1,3]oxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1nc2oc3ccccc3c2o1.

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-d][1,3]oxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is TZIUEAPNGMXSLD-RUHQGNAASA-N. The full InChI is InChI=1S/C21H10NO3.C13H12N.Ir/c1-3-10-16-12(6-1)13-8-5-9-15(18(13)23-16)20-22-21-19(25-20)14-7-2-4-11-17(14)24-21;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-8,10-11H;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-d][1,3]oxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

2-(3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-d][1,3]oxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 704.81 g/mol, XLogP of 9.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-d][1,3]oxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 164756801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).